Research on novel bioactive lipids has garnered increasing interest. Although lipids can be identified by searching mass spectral libraries, the discovery of novel lipids remains challenging as the query spectra of such lipids are not included in libraries. In this study, we propose a strategy to discover novel carboxylic acid-containing acyl lipids by integrating molecular networking with an extended in silico spectral library. Derivatization was performed to improve the response of this method. The tandem mass spectrometry spectra enriched by derivatization facilitated the formation of molecular networking and 244 nodes were annotated. We constructed consensus spectra for these annotations based on molecular networking and developed an extended in silico spectral library based on these consensus spectra. The spectral library included 6879 in silico molecules covering 12,179 spectra. Using this integration strategy, 653 acyl lipids were discovered. Among these, O-acyl lactic acids and N-lactoyl amino acid-conjugated lipids were annotated as novel acyl lipids. Compared with conventional methods, our proposed method allows for the discovery of novel acyl lipids, and extended in silico libraries significantly increase the size of the spectral library.

中文翻译：

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通过整合分子网络和扩展的计算机光谱库发现 N-酰基氨基酸和新型相关 N-、O-酰基脂质

对新型生物活性脂质的研究越来越受到关注。尽管可以通过搜索质谱库来识别脂质，但新脂质的发现仍然具有挑战性，因为库中不包含此类脂质的查询光谱。在这项研究中，我们提出了一种通过将分子网络与扩展的计算机光谱库相结合来发现新型含羧酸酰基脂质的策略。进行衍生化以提高该方法的响应。通过衍生化丰富的串联质谱光谱促进了分子网络的形成，并注释了 244 个节点。我们基于分子网络为这些注释构建了共识光谱，并开发了扩展的计算机模拟基于这些共识光谱的光谱库。光谱库包括 6879 个计算机分子，涵盖 12,179 个光谱。使用这种整合策略，发现了 653 种酰基脂质。其中，O-酰基乳酸和N-乳酰氨基酸结合脂质被注释为新型酰基脂质。与传统方法相比，我们提出的方法允许发现新型酰基脂质，并在计算机库中扩展显着增加光谱库的大小。